GENERAL INFO

Title: 000112015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -802.478150263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6820 0.4029 1.1321 1.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4110 -95.6257 -105.0607 6.2112 -7.2517 3.9628

JOB |

Energies

Energy Value Units
SCF Done: -802.478174477 Eh
Zero-point correction 0.220544 Eh
Thermal correction to Energy 0.236094 Eh
Thermal correction to Enthalpy 0.237039 Eh
Thermal correction to Gibbs Free Energy 0.176673 Eh
Sum of electronic and zero-point Energies -802.257631 Eh
Sum of electronic and thermal Energies -802.242080 Eh
Sum of electronic and thermal Enthalpies -802.241136 Eh
Sum of electronic and thermal Free Energies -802.301501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7620 -0.3699 -1.0915 1.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4314 -94.9675 -105.8985 -7.1236 5.6163 3.9134

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